N-[(1S,4S,9R,10S)-5-acetyl-9-butyl-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl]acetamide
| Internal ID | 6bac122e-a13b-43b0-a9a5-e56c581540b7 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | N-[(1S,4S,9R,10S)-5-acetyl-9-butyl-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl]acetamide |
| SMILES (Canonical) | CCCCC1(C(CC2CCC3C2=C1N=C(N3C(=O)C)NC(=O)C)C)O |
| SMILES (Isomeric) | CCCC[C@]1([C@H](C[C@@H]2CC[C@H]3C2=C1N=C(N3C(=O)C)NC(=O)C)C)O |
| InChI | InChI=1S/C19H29N3O3/c1-5-6-9-19(25)11(2)10-14-7-8-15-16(14)17(19)21-18(20-12(3)23)22(15)13(4)24/h11,14-15,25H,5-10H2,1-4H3,(H,20,21,23)/t11-,14-,15-,19+/m0/s1 |
| InChI Key | GNCKPMVCKHRKOC-MBIOBJJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H29N3O3 |
| Molecular Weight | 347.50 g/mol |
| Exact Mass | 347.22089180 g/mol |
| Topological Polar Surface Area (TPSA) | 82.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[(1S,4S,9R,10S)-5-acetyl-9-butyl-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/14913360-882f-11ee-b006-8f63c766a96e.jpg "2D Structure of N-[(1S,4S,9R,10S)-5-acetyl-9-butyl-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5731 | 57.31% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5580 | 55.80% |
| P-glycoprotein inhibitior | - | 0.7314 | 73.14% |
| P-glycoprotein substrate | + | 0.7157 | 71.57% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | + | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.6897 | 68.97% |
| CYP2C9 inhibition | - | 0.6100 | 61.00% |
| CYP2C19 inhibition | - | 0.6139 | 61.39% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | - | 0.7975 | 79.75% |
| CYP2C8 inhibition | - | 0.6556 | 65.56% |
| CYP inhibitory promiscuity | - | 0.5580 | 55.80% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5303 | 53.03% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4570 | 45.70% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5208 | 52.08% |
| skin sensitisation | - | 0.8312 | 83.12% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7138 | 71.38% |
| Acute Oral Toxicity (c) | III | 0.5495 | 54.95% |
| Estrogen receptor binding | + | 0.5378 | 53.78% |
| Androgen receptor binding | + | 0.6942 | 69.42% |
| Thyroid receptor binding | + | 0.5542 | 55.42% |
| Glucocorticoid receptor binding | + | 0.7779 | 77.79% |
| Aromatase binding | - | 0.5697 | 56.97% |
| PPAR gamma | + | 0.5442 | 54.42% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6468 | 64.68% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.60% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.26% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.95% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.24% | 96.90% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.41% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.16% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.97% | 95.27% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.93% | 94.42% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.19% | 97.64% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.03% | 98.59% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.92% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 81.63% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.02% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.98% | 97.09% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.33% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162962556 |
| LOTUS | LTS0256888 |
| wikiData | Q105012288 |